Difficult datasets: Difference between revisions

Difficult datasets (view source)

30 bytes added , 25 November 2014

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 == optimizing the parameters for INTEGRATE ==
-*  [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45  ! (or 60, or even 90; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles in the INTEGRATE step, or if the geometric parameters during INTEGRATE refinements "run away"
+*  [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#DELPHI= DELPHI]=45  ! (or 60, or even 90; the default is 5) to base reflection profiles and refinements on more reflections - try this first if you get error messages about incomplete profiles or failure to allocate memory in the INTEGRATE step, or if the geometric parameters during INTEGRATE refinements "run away"
 * [http://www.mpimf-heidelberg.mpg.de/~kabsch/xds/html_doc/xds_parameters.html#REFINE(INTEGRATE)= REFINE(INTEGRATE)]= ! do not refine anything in INTEGRATE; be sure to [[Optimisation#Re-INTEGRATEing_with_the_correct_spacegroup.2C_refined_geometry_and_fine-slicing_of_profiles | recycle]] GXPARM.XDS to XPARM.XDS. Also try REFINE(INTEGRATE)=ORIENTATION DISTANCE ! maybe add BEAM, but probably AXIS or CELL should not be refined.